N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-(3-phenoxypropyl)acetamide

• ChemBase编号: 648226
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(CCCOc1ccccc1)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N(CCCOc1ccccc1)C
• InChI: InChI=1S/C21H31N3O3/c1-22-12-9-21(10-13-22)15-19(25)24(17-21)16-20(26)23(2)11-6-14-27-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: XCOJYTLCQWKCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-(3-phenoxypropyl)acetamide
• IUPAC传统名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-(3-phenoxypropyl)acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-(3-phenoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.51148
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6978254
• LogD (pH = 7.4): -1.0626817
• Log P: 0.45254633
• 摩尔折射率: 105.667 cm^3
• 极化性: 41.116833 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7